1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 697061
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-2-25-16-17(14-23-25)15-24-11-9-22(10-12-24,21(26)27)28-20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,26,27)
• InChIKey: WTEFXIRXKBWMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2034497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3201677
• LogD (pH = 7.4): 0.22721423
• Log P: 0.3183721
• 摩尔折射率: 118.8115 cm^3
• 极化性: 42.70761 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.7
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6